How to achieve vc-relax convergence in ZnO sheet with oxygen vacancy?

28 August 2017 0 8K Report

Hi all,

I am trying to perform vc-relax calculation for a single layer ZnO sheet in the presence of an oxygen vacancy in a 4*4 suppercell. We have used espresso-5.4.0. with different psudopotentials such as GGA, NORMCONS and non relativistic Pseudopotentials: "O.pbe-mt_fhi.upf and Zn.pbe-mt_fhi.upf, as well as GBRV pseudopotentials: “o_pbe_v1.2.uspp.F.UPF” and “zn_pbe_v1.uspp.F.UPF”. The calculations do not return any error. However, convergences of force and pressure do not occur even after long time running of the calculations. In fact, the code starts to decrease force and pressure but after a couple of relaxation steps they increase. I would be grateful if anyone could kindly give me any piece of advice to solve the problem.

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